QSPR prediction of lipophilicity for organic compounds using random forest technique on the basis of simplex representation of molecular structure

Molecular Informatics

Volumn 31, Issue 3-4, 2012, Pages 273-280

  Ognichenko, Liudmyla N ^a   Kuz'Min, Victor E ^a   Gorb, Leonid ^b   Hill, Frances C ^c   Artemenko, Anatoly G ^a   Polischuk, Pavel G ^a   Leszczynski, Jerzy ^c,d  

^a A V BOGATSKY PHYSICO CHEMICAL INSTITUTE   (Ukraine)

^b MS 39180   (United States)

^c US ARMY ENGINEER RESEARCH AND DEVELOPMENT CENTER   (United States)

^d JACKSON STATE UNIVERSITY   (United States)

Author keywords

2D QSPR; Lipophilicity; Random Forest; Simplex representation

Indexed keywords

FORECASTING; ORGANIC COMPOUNDS;

2D QSPR; DEVELOPED MODEL; EXPERIMENTAL VALUES; LIPOPHILICITY; OCTANOL-WATER PARTITION COEFFICIENT; RANDOM FOREST METHODS; RANDOM FORESTS; SIMPLEX REPRESENTATION; STATISTIC MODELING; TEST SETS;

MOLECULAR STRUCTURE;

OCTANOL; ORGANIC COMPOUND; WATER;

ACCURACY; ARTICLE; ATOM; CALCULATION; CHEMICAL STRUCTURE; HYDROGEN BOND; LIPOPHILICITY; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; RANDOM FOREST; STATISTICAL MODEL;

EID: 84859894509     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201100102     Document Type: Article

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